2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride

C30H40ClN5O6 — CID 67139963

IUPAC2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride
SMILESCl.[H]/N=C1\c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(C(CC)C(=O)O)CN2C
InChIInChI=1S/C30H39N5O6.ClH/c1-8-18(29(38)39)23-15-34(7)20-11-16(10-19(26(20)41-23)30(3,4)5)21(36)14-35-13-17-12-22(40-9-2)25(28(37)32-6)33-24(17)27(35)31;/h10-12,18,23,31H,8-9,13-15H2,1-7H3,(H,32,37)(H,38,39);1H/b31-27+;
InChIKeyLLBWQOLKNSERPL-OVXWMHFQSA-N
MW602.13 g/mol
LogP3.89
Rot. Bonds9

About 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride

2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride (PubChem CID 67139963) has the molecular formula C30H40ClN5O6 and a molecular weight of 602.13 g/mol. Its IUPAC name is 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride
PubChem CID67139963
Molecular FormulaC30H40ClN5O6
Molecular Weight602.13 g/mol
Exact Mass601.27
IUPAC Name2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride
SMILESCl.[H]/N=C1\c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(C(CC)C(=O)O)CN2C
InChIInChI=1S/C30H39N5O6.ClH/c1-8-18(29(38)39)23-15-34(7)20-11-16(10-19(26(20)41-23)30(3,4)5)21(36)14-35-13-17-12-22(40-9-2)25(28(37)32-6)33-24(17)27(35)31;/h10-12,18,23,31H,8-9,13-15H2,1-7H3,(H,32,37)(H,38,39);1H/b31-27+;
InChIKeyLLBWQOLKNSERPL-OVXWMHFQSA-N
XLogP3.89
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.13
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride?
The IUPAC name of 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride (CID 67139963) is 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride is Cl.[H]/N=C1\c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(C(CC)C(=O)O)CN2C.
What is the InChIKey of 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride?
The InChIKey is LLBWQOLKNSERPL-OVXWMHFQSA-N. The full InChI is InChI=1S/C30H39N5O6.ClH/c1-8-18(29(38)39)23-15-34(7)20-11-16(10-19(26(20)41-23)30(3,4)5)21(36)14-35-13-17-12-22(40-9-2)25(28(37)32-6)33-24(17)27(35)31;/h10-12,18,23,31H,8-9,13-15H2,1-7H3,(H,32,37)(H,38,39);1H/b31-27+;.
What are the key properties of 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride?
2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride has a molecular weight of 602.13 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 67139963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).